3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid

• ChemBase ID: 277318
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(Nc1c(C)cccc1)CN(CCC(=O)O)C
• Canonical SMILES: CN(CC(=O)Nc1ccccc1C)CCC(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-10-5-3-4-6-11(10)14-12(16)9-15(2)8-7-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
• InChIKey: WVGMJMBSFUOULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid
• IUPAC Traditional name: 3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid
• Synonyms: 3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid

Database IDs

• MDL Number: MFCD12846277
• PubChem SID: 164333228
• PubChem CID: 53532404

CALCULATED PROPERTIES

• Acid pKa: 3.173289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3547713
• LogD (pH = 7.4): -1.5632917
• Log P: -1.3558466
• Molar Refractivity: 70.1752 cm^3
• Polarizability: 26.389917 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.217

Product Information

• Purity: 95%